1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-amine

• ChemBase ID: 240925
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: n1(c(ccn1)N)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: Nc1ccnn1c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)6-1-2-8(14-5-6)16-7(13)3-4-15-16/h1-5H,13H2
• InChIKey: ZAHJLTXIYQBJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-3-amine
• Synonyms: 1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11641440
• PubChem SID: 164296835
• PubChem CID: 13755219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5730193
• LogD (pH = 7.4): 1.5740498
• Log P: 1.574063
• Molar Refractivity: 52.5037 cm^3
• Polarizability: 18.244154 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%